Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:20:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 42 12 3245 1403 224 Max 74 43 13 3249 1438 227 Sum 2655 1523 451 116883 51031 8119 bravais-lattice index = 14 lattice parameter (alat) = 10.3500 a.u. unit-cell volume = 1171.1383 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.350029 celldm(2)= 0.952529 celldm(3)= 1.263648 celldm(4)= 0.479458 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.952529 0.000000 ) a(3) = ( 0.000000 0.605866 1.108933 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.049837 -0.573579 ) b(3) = ( 0.000000 0.000000 0.901768 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ni 10.00 58.69340 Ni( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2254419), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4508838), wk = 0.0125000 k( 4) = ( 0.0000000 0.2099674 -0.1147158), wk = 0.0250000 k( 5) = ( 0.0000000 0.2099674 0.1107261), wk = 0.0250000 k( 6) = ( 0.0000000 0.2099674 -0.5655996), wk = 0.0250000 k( 7) = ( 0.0000000 0.2099674 -0.3401577), wk = 0.0250000 k( 8) = ( 0.0000000 0.4199348 -0.2294315), wk = 0.0250000 k( 9) = ( 0.0000000 0.4199348 -0.0039896), wk = 0.0250000 k( 10) = ( 0.0000000 0.4199348 -0.6803153), wk = 0.0250000 k( 11) = ( 0.0000000 0.4199348 -0.4548734), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0000000 0.2254419), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0000000 -0.4508838), wk = 0.0250000 k( 15) = ( 0.2500000 0.2099674 -0.1147158), wk = 0.0250000 k( 16) = ( 0.2500000 0.2099674 0.1107261), wk = 0.0250000 k( 17) = ( 0.2500000 0.2099674 -0.5655996), wk = 0.0250000 k( 18) = ( 0.2500000 0.2099674 -0.3401577), wk = 0.0250000 k( 19) = ( 0.2500000 0.4199348 -0.2294315), wk = 0.0250000 k( 20) = ( 0.2500000 0.4199348 -0.0039896), wk = 0.0250000 k( 21) = ( 0.2500000 0.4199348 -0.6803153), wk = 0.0250000 k( 22) = ( 0.2500000 0.4199348 -0.4548734), wk = 0.0250000 k( 23) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 24) = ( -0.5000000 0.0000000 0.2254419), wk = 0.0250000 k( 25) = ( -0.5000000 0.0000000 -0.4508838), wk = 0.0125000 k( 26) = ( -0.5000000 0.2099674 -0.1147158), wk = 0.0250000 k( 27) = ( -0.5000000 0.2099674 0.1107261), wk = 0.0250000 k( 28) = ( -0.5000000 0.2099674 -0.5655996), wk = 0.0250000 k( 29) = ( -0.5000000 0.2099674 -0.3401577), wk = 0.0250000 k( 30) = ( -0.5000000 0.4199348 -0.2294315), wk = 0.0250000 k( 31) = ( -0.5000000 0.4199348 -0.0039896), wk = 0.0250000 k( 32) = ( -0.5000000 0.4199348 -0.6803153), wk = 0.0250000 k( 33) = ( -0.5000000 0.4199348 -0.4548734), wk = 0.0250000 k( 34) = ( 0.2500000 -0.0000000 -0.2254419), wk = 0.0250000 k( 35) = ( 0.2500000 -0.2099674 0.1147158), wk = 0.0250000 k( 36) = ( 0.2500000 -0.2099674 -0.1107261), wk = 0.0250000 k( 37) = ( 0.2500000 -0.2099674 0.5655996), wk = 0.0250000 k( 38) = ( 0.2500000 -0.2099674 0.3401577), wk = 0.0250000 k( 39) = ( 0.2500000 -0.4199348 0.2294315), wk = 0.0250000 k( 40) = ( 0.2500000 -0.4199348 0.0039896), wk = 0.0250000 k( 41) = ( 0.2500000 -0.4199348 0.6803153), wk = 0.0250000 k( 42) = ( 0.2500000 -0.4199348 0.4548734), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0250000 k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0250000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.2000000 -0.0000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2000000 -0.2500000), wk = 0.0250000 k( 19) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 22) = ( 0.2500000 0.4000000 -0.2500000), wk = 0.0250000 k( 23) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0125000 k( 24) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0250000 k( 25) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0125000 k( 26) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0250000 k( 27) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 28) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0250000 k( 29) = ( -0.5000000 0.2000000 -0.2500000), wk = 0.0250000 k( 30) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0250000 k( 31) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 32) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0250000 k( 33) = ( -0.5000000 0.4000000 -0.2500000), wk = 0.0250000 k( 34) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0250000 k( 35) = ( 0.2500000 -0.2000000 -0.0000000), wk = 0.0250000 k( 36) = ( 0.2500000 -0.2000000 -0.2500000), wk = 0.0250000 k( 37) = ( 0.2500000 -0.2000000 0.5000000), wk = 0.0250000 k( 38) = ( 0.2500000 -0.2000000 0.2500000), wk = 0.0250000 k( 39) = ( 0.2500000 -0.4000000 0.0000000), wk = 0.0250000 k( 40) = ( 0.2500000 -0.4000000 -0.2500000), wk = 0.0250000 k( 41) = ( 0.2500000 -0.4000000 0.5000000), wk = 0.0250000 k( 42) = ( 0.2500000 -0.4000000 0.2500000), wk = 0.0250000 Dense grid: 116883 G-vectors FFT dimensions: ( 60, 60, 75) Smooth grid: 51031 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 374, 100) NL pseudopotentials 0.67 Mb ( 187, 236) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3249) G-vector shells 0.02 Mb ( 3028) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.28 Mb ( 374, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.72 Mb ( 236, 2, 100) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 83.99932, renormalised to 84.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 62.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 20.2 secs total energy = -508.65075183 Ry Harris-Foulkes estimate = -509.87777606 Ry estimated scf accuracy < 1.83967638 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 3.1 total cpu time spent up to now is 37.0 secs total energy = -508.10004072 Ry Harris-Foulkes estimate = -510.52391776 Ry estimated scf accuracy < 6.78433326 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 3.3 total cpu time spent up to now is 48.7 secs total energy = -508.05040043 Ry Harris-Foulkes estimate = -510.23835585 Ry estimated scf accuracy < 14.40303285 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 3.0 total cpu time spent up to now is 61.9 secs total energy = -509.44699670 Ry Harris-Foulkes estimate = -509.57881895 Ry estimated scf accuracy < 0.35690481 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-04, avg # of iterations = 2.5 total cpu time spent up to now is 73.0 secs total energy = -509.41991188 Ry Harris-Foulkes estimate = -509.85294717 Ry estimated scf accuracy < 6.29503200 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-04, avg # of iterations = 2.0 total cpu time spent up to now is 83.2 secs total energy = -509.51102808 Ry Harris-Foulkes estimate = -509.54933116 Ry estimated scf accuracy < 0.31978308 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 1.0 total cpu time spent up to now is 92.2 secs total energy = -509.52025276 Ry Harris-Foulkes estimate = -509.53780194 Ry estimated scf accuracy < 0.33575052 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 1.0 total cpu time spent up to now is 101.2 secs total energy = -509.52764991 Ry Harris-Foulkes estimate = -509.53754192 Ry estimated scf accuracy < 0.41742037 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 1.0 total cpu time spent up to now is 110.5 secs total energy = -509.53270564 Ry Harris-Foulkes estimate = -509.53348342 Ry estimated scf accuracy < 0.00770456 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-06, avg # of iterations = 4.0 total cpu time spent up to now is 125.6 secs total energy = -509.53515017 Ry Harris-Foulkes estimate = -509.53560445 Ry estimated scf accuracy < 0.00286701 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-06, avg # of iterations = 1.2 total cpu time spent up to now is 135.0 secs total energy = -509.53496498 Ry Harris-Foulkes estimate = -509.53532728 Ry estimated scf accuracy < 0.00865088 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-06, avg # of iterations = 1.0 total cpu time spent up to now is 144.2 secs total energy = -509.53510714 Ry Harris-Foulkes estimate = -509.53523942 Ry estimated scf accuracy < 0.00169612 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 1.1 total cpu time spent up to now is 153.5 secs total energy = -509.53513769 Ry Harris-Foulkes estimate = -509.53521606 Ry estimated scf accuracy < 0.00239902 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 1.0 total cpu time spent up to now is 162.7 secs total energy = -509.53519342 Ry Harris-Foulkes estimate = -509.53520124 Ry estimated scf accuracy < 0.00008144 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-08, avg # of iterations = 4.0 total cpu time spent up to now is 179.8 secs total energy = -509.53524167 Ry Harris-Foulkes estimate = -509.53524924 Ry estimated scf accuracy < 0.00009317 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 188.9 secs total energy = -509.53523827 Ry Harris-Foulkes estimate = -509.53524314 Ry estimated scf accuracy < 0.00005909 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-08, avg # of iterations = 1.0 total cpu time spent up to now is 198.0 secs total energy = -509.53522670 Ry Harris-Foulkes estimate = -509.53523961 Ry estimated scf accuracy < 0.00005646 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-08, avg # of iterations = 1.1 total cpu time spent up to now is 207.1 secs total energy = -509.53522899 Ry Harris-Foulkes estimate = -509.53523177 Ry estimated scf accuracy < 0.00004184 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-08, avg # of iterations = 1.0 total cpu time spent up to now is 216.2 secs total energy = -509.53523056 Ry Harris-Foulkes estimate = -509.53523111 Ry estimated scf accuracy < 0.00000324 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-09, avg # of iterations = 4.0 total cpu time spent up to now is 234.0 secs total energy = -509.53523266 Ry Harris-Foulkes estimate = -509.53523304 Ry estimated scf accuracy < 0.00000330 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-09, avg # of iterations = 1.0 total cpu time spent up to now is 243.0 secs total energy = -509.53523254 Ry Harris-Foulkes estimate = -509.53523277 Ry estimated scf accuracy < 0.00000064 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-10, avg # of iterations = 3.0 total cpu time spent up to now is 255.6 secs total energy = -509.53523262 Ry Harris-Foulkes estimate = -509.53523270 Ry estimated scf accuracy < 0.00000047 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-10, avg # of iterations = 1.0 total cpu time spent up to now is 265.2 secs total energy = -509.53523265 Ry Harris-Foulkes estimate = -509.53523266 Ry estimated scf accuracy < 0.00000007 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-11, avg # of iterations = 3.0 total cpu time spent up to now is 278.7 secs total energy = -509.53523265 Ry Harris-Foulkes estimate = -509.53523269 Ry estimated scf accuracy < 0.00000048 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-11, avg # of iterations = 1.0 total cpu time spent up to now is 288.0 secs total energy = -509.53523266 Ry Harris-Foulkes estimate = -509.53523267 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-11, avg # of iterations = 2.8 total cpu time spent up to now is 299.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6383 PWs) bands (ev): -19.0331 -19.0331 -18.7669 -18.7669 -18.2797 -18.2797 -18.1763 -18.1763 -16.2298 -16.2298 -15.9803 -15.9803 -15.7459 -15.7459 -15.7099 -15.7099 -7.8581 -7.8581 -7.5725 -7.5725 -4.7588 -4.7588 -4.4461 -4.4461 -4.2351 -4.2351 -3.9798 -3.9798 -3.6474 -3.6474 -3.3006 -3.3006 -2.9432 -2.9432 -2.9193 -2.9193 -2.2979 -2.2979 -2.2809 -2.2809 -2.1784 -2.1784 -1.0773 -1.0773 -0.1457 -0.1457 -0.0717 -0.0717 0.3874 0.3874 0.5724 0.5724 0.6483 0.6483 0.7450 0.7450 0.8141 0.8141 0.8407 0.8407 0.9173 0.9173 1.1787 1.1787 1.3599 1.3599 1.4188 1.4188 2.3289 2.3289 2.4177 2.4177 2.5527 2.5527 2.6062 2.6062 2.6902 2.6902 2.7493 2.7493 3.0003 3.0003 3.2356 3.2356 3.3777 3.3777 3.4495 3.4495 5.5622 5.5622 5.8856 5.8856 6.5604 6.5604 8.4833 8.4833 8.5942 8.5942 9.0401 9.0401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2254 ( 6378 PWs) bands (ev): -18.9959 -18.9959 -18.8079 -18.8079 -18.2649 -18.2649 -18.1917 -18.1917 -16.1951 -16.1951 -16.0198 -16.0198 -15.7389 -15.7389 -15.7125 -15.7125 -7.8139 -7.8139 -7.6108 -7.6108 -4.6919 -4.6919 -4.4640 -4.4640 -4.1804 -4.1804 -3.9293 -3.9293 -3.5648 -3.5648 -3.2785 -3.2785 -3.2007 -3.2007 -2.6975 -2.6975 -2.5846 -2.5846 -2.1211 -2.1211 -2.0535 -2.0535 -1.2923 -1.2923 -0.2366 -0.2366 -0.2313 -0.2313 0.0217 0.0217 0.1760 0.1760 0.7388 0.7388 0.8075 0.8075 0.8866 0.8866 1.0732 1.0732 1.1042 1.1042 1.3463 1.3463 1.4328 1.4328 1.6030 1.6030 2.3198 2.3198 2.3790 2.3790 2.5567 2.5567 2.6103 2.6103 2.6947 2.6947 2.7441 2.7441 3.0023 3.0023 3.0916 3.0916 3.3443 3.3443 3.4230 3.4230 5.6187 5.6187 5.8698 5.8698 7.0047 7.0047 8.4448 8.4448 8.5990 8.5990 8.9072 8.9072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9587 0.9587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4509 ( 6390 PWs) bands (ev): -18.9038 -18.9038 -18.9038 -18.9038 -18.2286 -18.2286 -18.2286 -18.2286 -16.1097 -16.1097 -16.1096 -16.1096 -15.7237 -15.7237 -15.7236 -15.7236 -7.7096 -7.7096 -7.7096 -7.7096 -4.5530 -4.5530 -4.5530 -4.5530 -4.0232 -4.0232 -4.0232 -4.0232 -3.3493 -3.3493 -3.3493 -3.3493 -3.1059 -3.1059 -3.1059 -3.1059 -2.2782 -2.2782 -2.2781 -2.2781 -1.7132 -1.7132 -1.7132 -1.7132 -0.3458 -0.3458 -0.3457 -0.3457 -0.1498 -0.1498 -0.1498 -0.1498 0.8268 0.8268 0.8269 0.8269 1.1056 1.1056 1.1056 1.1056 1.2415 1.2415 1.2415 1.2415 1.7553 1.7553 1.7554 1.7554 2.3111 2.3111 2.3111 2.3111 2.5739 2.5739 2.5740 2.5740 2.7141 2.7141 2.7141 2.7141 2.9431 2.9431 2.9431 2.9431 3.3688 3.3688 3.3688 3.3688 5.7785 5.7785 5.7786 5.7786 7.9027 7.9027 7.9028 7.9028 8.7011 8.7011 8.7012 8.7012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2100-0.1147 ( 6378 PWs) bands (ev): -19.0054 -19.0054 -18.7855 -18.7855 -18.2759 -18.2759 -18.1865 -18.1865 -16.2074 -16.2074 -16.0171 -16.0171 -15.7442 -15.7442 -15.7088 -15.7088 -7.8952 -7.8952 -7.5074 -7.5074 -4.6598 -4.6598 -4.6426 -4.6426 -4.1921 -4.1921 -4.0545 -4.0545 -3.6007 -3.6007 -3.3588 -3.3588 -2.8524 -2.8524 -2.7157 -2.7157 -2.4292 -2.4292 -2.2817 -2.2817 -2.0854 -2.0854 -1.0805 -1.0805 -0.3969 -0.3969 -0.1573 -0.1573 0.0983 0.0983 0.4941 0.4941 0.7234 0.7234 0.8917 0.8917 0.9019 0.9019 0.9434 0.9434 0.9800 0.9800 1.2258 1.2258 1.3914 1.3914 1.6457 1.6457 2.3534 2.3534 2.3720 2.3720 2.5604 2.5604 2.5929 2.5929 2.6807 2.6807 2.7704 2.7704 2.9681 2.9681 3.1181 3.1181 3.3313 3.3313 3.3838 3.3838 5.5422 5.5422 5.9666 5.9666 6.8347 6.8347 8.4366 8.4366 8.4643 8.4643 9.0746 9.0746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7670 0.7670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2100 0.1107 ( 6360 PWs) bands (ev): -18.9979 -18.9979 -18.7963 -18.7963 -18.2690 -18.2690 -18.1933 -18.1933 -16.2043 -16.2043 -16.0147 -16.0147 -15.7491 -15.7491 -15.7022 -15.7022 -7.8074 -7.8074 -7.6347 -7.6347 -4.7508 -4.7508 -4.5061 -4.5061 -4.2385 -4.2385 -3.9798 -3.9798 -3.5723 -3.5723 -3.2334 -3.2334 -3.0601 -3.0601 -2.7191 -2.7191 -2.6777 -2.6777 -2.0778 -2.0778 -2.0115 -2.0115 -1.1935 -1.1935 -0.2928 -0.2928 -0.2838 -0.2838 0.3484 0.3484 0.4991 0.4991 0.6776 0.6776 0.8371 0.8371 0.9213 0.9213 1.0410 1.0410 1.0799 1.0799 1.2760 1.2760 1.3142 1.3142 1.3922 1.3922 2.3455 2.3455 2.4229 2.4229 2.5620 2.5620 2.6189 2.6189 2.6930 2.6930 2.7498 2.7498 2.9784 2.9784 3.2327 3.2327 3.2862 3.2862 3.3882 3.3882 5.6404 5.6404 5.8777 5.8777 6.7940 6.7940 8.2187 8.2187 8.6168 8.6168 8.8762 8.8762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2100-0.5656 ( 6378 PWs) bands (ev): -18.9312 -18.9312 -18.8655 -18.8655 -18.2407 -18.2407 -18.2232 -18.2232 -16.1510 -16.1510 -16.0725 -16.0725 -15.7748 -15.7748 -15.6736 -15.6736 -7.7844 -7.7844 -7.6464 -7.6464 -4.7512 -4.7512 -4.3454 -4.3454 -4.2173 -4.2173 -3.8360 -3.8360 -3.7058 -3.7058 -3.2244 -3.2244 -3.0985 -3.0985 -2.9852 -2.9852 -2.4349 -2.4349 -2.1278 -2.1278 -1.7166 -1.7166 -1.5532 -1.5532 -0.4689 -0.4689 -0.3043 -0.3043 -0.0311 -0.0311 0.1072 0.1072 0.7663 0.7663 0.9081 0.9081 0.9537 0.9537 1.1703 1.1703 1.2157 1.2157 1.3057 1.3057 1.5969 1.5969 1.7128 1.7128 2.2899 2.2899 2.3791 2.3791 2.5556 2.5556 2.6163 2.6163 2.7007 2.7007 2.7364 2.7364 3.0227 3.0227 3.0560 3.0560 3.2436 3.2436 3.2658 3.2658 5.7259 5.7259 5.8608 5.8608 7.5108 7.5108 8.0959 8.0959 8.5534 8.5534 8.8199 8.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9969 0.9969 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2100-0.3402 ( 6380 PWs) bands (ev): -18.9511 -18.9511 -18.8421 -18.8421 -18.2574 -18.2574 -18.2066 -18.2066 -16.1536 -16.1536 -16.0757 -16.0757 -15.7726 -15.7726 -15.6771 -15.6771 -7.8824 -7.8824 -7.5088 -7.5088 -4.7126 -4.7126 -4.4531 -4.4531 -4.1359 -4.1359 -4.0284 -4.0284 -3.5137 -3.5137 -3.5077 -3.5077 -2.9063 -2.9063 -2.7606 -2.7606 -2.4024 -2.4024 -2.2724 -2.2724 -1.9060 -1.9060 -1.3298 -1.3298 -0.5266 -0.5266 -0.2691 -0.2691 -0.2330 -0.2330 0.1327 0.1327 0.8646 0.8646 0.9026 0.9026 1.0051 1.0051 1.0775 1.0775 1.1354 1.1354 1.2663 1.2663 1.6671 1.6671 1.9075 1.9075 2.2701 2.2701 2.3401 2.3401 2.5584 2.5584 2.5701 2.5701 2.6749 2.6749 2.7688 2.7688 2.9258 2.9258 2.9523 2.9523 3.2258 3.2258 3.3663 3.3663 5.5736 5.5736 6.0041 6.0041 7.5530 7.5530 8.3599 8.3599 8.3711 8.3711 9.0243 9.0243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.2294 ( 6387 PWs) bands (ev): -18.9577 -18.9577 -18.8143 -18.8143 -18.2719 -18.2719 -18.2034 -18.2034 -16.1697 -16.1697 -16.0747 -16.0747 -15.8013 -15.8013 -15.6505 -15.6505 -7.9578 -7.9578 -7.4029 -7.4029 -4.8379 -4.8379 -4.3963 -4.3963 -4.2024 -4.2024 -4.1205 -4.1205 -3.6859 -3.6859 -3.4857 -3.4857 -2.6583 -2.6583 -2.6118 -2.6118 -2.5392 -2.5392 -2.2959 -2.2959 -1.8233 -1.8233 -1.0863 -1.0863 -0.6432 -0.6432 -0.2679 -0.2679 -0.1923 -0.1923 0.4345 0.4345 0.7175 0.7175 0.7578 0.7578 0.8881 0.8881 1.0100 1.0100 1.3346 1.3346 1.3564 1.3564 1.6899 1.6899 2.0495 2.0495 2.2491 2.2491 2.3414 2.3414 2.5329 2.5329 2.5646 2.5646 2.6380 2.6380 2.8033 2.8033 2.8941 2.8941 2.9278 2.9278 3.1000 3.1000 3.2469 3.2469 5.5092 5.5092 6.1188 6.1188 7.5706 7.5706 8.1829 8.1829 8.4617 8.4617 9.1659 9.1659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9258 0.9258 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0040 ( 6358 PWs) bands (ev): -18.9546 -18.9546 -18.8244 -18.8244 -18.2642 -18.2642 -18.2084 -18.2084 -16.1690 -16.1690 -16.0677 -16.0677 -15.7557 -15.7557 -15.6931 -15.6931 -7.8720 -7.8720 -7.5464 -7.5464 -4.7749 -4.7749 -4.6016 -4.6016 -4.1529 -4.1529 -4.1259 -4.1259 -3.5462 -3.5462 -3.3440 -3.3440 -2.8545 -2.8545 -2.7802 -2.7802 -2.4658 -2.4658 -2.2180 -2.2180 -1.8125 -1.8125 -1.1956 -1.1956 -0.5347 -0.5347 -0.3572 -0.3572 0.1721 0.1721 0.6599 0.6599 0.7569 0.7569 0.8372 0.8372 0.9599 0.9599 1.0034 1.0034 1.1492 1.1492 1.2376 1.2376 1.3974 1.3974 1.7069 1.7069 2.3745 2.3745 2.3864 2.3864 2.5820 2.5820 2.6067 2.6067 2.6972 2.6972 2.7724 2.7724 2.9179 2.9179 3.1269 3.1269 3.1933 3.1933 3.2825 3.2825 5.6295 5.6295 5.9999 5.9999 7.1373 7.1373 7.9812 7.9812 8.4075 8.4075 8.9341 8.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6345 0.6345 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.6803 ( 6364 PWs) bands (ev): -18.9119 -18.9119 -18.8708 -18.8708 -18.2414 -18.2414 -18.2311 -18.2311 -16.1409 -16.1409 -16.0924 -16.0924 -15.7547 -15.7547 -15.6922 -15.6922 -7.7659 -7.7659 -7.6798 -7.6798 -4.7723 -4.7723 -4.5795 -4.5795 -4.1974 -4.1974 -4.0340 -4.0340 -3.4012 -3.4012 -3.2773 -3.2773 -3.0534 -3.0534 -2.9777 -2.9777 -2.3902 -2.3902 -2.1789 -2.1789 -1.5992 -1.5992 -1.4672 -1.4672 -0.5117 -0.5117 -0.4311 -0.4311 0.3002 0.3002 0.4485 0.4485 0.8277 0.8277 0.8885 0.8885 1.0594 1.0594 1.1006 1.1006 1.1293 1.1293 1.2268 1.2268 1.4103 1.4103 1.5932 1.5932 2.3707 2.3707 2.4175 2.4175 2.5853 2.5853 2.6276 2.6276 2.7253 2.7253 2.7475 2.7475 2.9900 2.9900 3.0451 3.0451 3.2411 3.2411 3.2558 3.2558 5.7949 5.7949 5.8641 5.8641 7.3407 7.3407 7.6866 7.6866 8.5779 8.5779 8.7194 8.7194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.4549 ( 6360 PWs) bands (ev): -18.9239 -18.9239 -18.8518 -18.8518 -18.2583 -18.2583 -18.2169 -18.2169 -16.1367 -16.1367 -16.1043 -16.1043 -15.8002 -15.8002 -15.6497 -15.6497 -7.9198 -7.9198 -7.4694 -7.4694 -4.8339 -4.8339 -4.3548 -4.3548 -4.2307 -4.2307 -4.0423 -4.0423 -3.5764 -3.5764 -3.5444 -3.5444 -2.8473 -2.8473 -2.7578 -2.7578 -2.3283 -2.3283 -2.3155 -2.3155 -1.6928 -1.6928 -1.2762 -1.2762 -0.6213 -0.6213 -0.3487 -0.3487 -0.1453 -0.1453 0.3686 0.3686 0.7210 0.7210 0.8504 0.8504 0.9368 0.9368 1.0946 1.0946 1.3190 1.3190 1.3357 1.3357 1.6609 1.6609 1.9929 1.9929 2.2599 2.2599 2.3593 2.3593 2.5353 2.5353 2.5885 2.5885 2.6639 2.6639 2.7960 2.7960 2.9503 2.9503 2.9896 2.9896 3.0900 3.0900 3.1578 3.1578 5.5783 5.5783 6.0842 6.0842 7.8102 7.8102 8.0834 8.0834 8.2518 8.2518 9.0477 9.0477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9630 0.9630 0.1511 0.1511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 6377 PWs) bands (ev): -18.9921 -18.9921 -18.8023 -18.8023 -18.2691 -18.2691 -18.1944 -18.1944 -16.1950 -16.1950 -16.0190 -16.0190 -15.7422 -15.7422 -15.7168 -15.7168 -7.7959 -7.7959 -7.5968 -7.5968 -4.7734 -4.7734 -4.6009 -4.6009 -4.0746 -4.0746 -3.9621 -3.9621 -3.5735 -3.5735 -3.3535 -3.3535 -3.0495 -3.0495 -2.9365 -2.9365 -2.5274 -2.5274 -2.3085 -2.3085 -1.7286 -1.7286 -1.1180 -1.1180 -0.3966 -0.3966 -0.3176 -0.3176 0.3627 0.3627 0.4389 0.4389 0.5497 0.5497 0.9642 0.9642 0.9753 0.9753 1.0154 1.0154 1.2004 1.2004 1.2409 1.2409 1.3775 1.3775 1.4582 1.4582 2.3359 2.3359 2.4024 2.4024 2.5629 2.5629 2.6051 2.6051 2.7033 2.7033 2.7539 2.7539 2.9484 2.9484 3.2319 3.2319 3.2902 3.2902 3.3925 3.3925 5.6098 5.6098 5.8221 5.8221 6.7096 6.7096 8.1548 8.1548 8.6900 8.6900 8.8933 8.8933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2254 ( 6380 PWs) bands (ev): -18.9624 -18.9624 -18.8271 -18.8271 -18.2631 -18.2631 -18.2090 -18.2090 -16.1701 -16.1701 -16.0459 -16.0459 -15.7386 -15.7386 -15.7194 -15.7194 -7.7589 -7.7589 -7.6164 -7.6164 -4.7180 -4.7180 -4.5760 -4.5760 -4.0627 -4.0627 -3.9217 -3.9217 -3.5597 -3.5597 -3.4575 -3.4575 -3.0866 -3.0866 -2.7089 -2.7089 -2.6647 -2.6647 -2.2628 -2.2628 -1.7416 -1.7416 -1.2987 -1.2987 -0.4646 -0.4646 -0.4244 -0.4244 0.1373 0.1373 0.2961 0.2961 0.6497 0.6497 0.8717 0.8717 1.0394 1.0394 1.1155 1.1155 1.2041 1.2041 1.3777 1.3777 1.5557 1.5557 1.6574 1.6574 2.3206 2.3206 2.3691 2.3691 2.5529 2.5529 2.6005 2.6005 2.6942 2.6942 2.7366 2.7366 2.9731 2.9731 3.0910 3.0910 3.2512 3.2512 3.3200 3.3200 5.6382 5.6382 5.7964 5.7964 7.1470 7.1470 8.2705 8.2705 8.6763 8.6763 8.8492 8.8492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9603 0.9603 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.4509 ( 6374 PWs) bands (ev): -18.8925 -18.8925 -18.8924 -18.8924 -18.2402 -18.2402 -18.2402 -18.2402 -16.1091 -16.1091 -16.1090 -16.1090 -15.7286 -15.7286 -15.7285 -15.7285 -7.6791 -7.6791 -7.6790 -7.6790 -4.6071 -4.6071 -4.6068 -4.6068 -3.9746 -3.9746 -3.9738 -3.9738 -3.5404 -3.5404 -3.5389 -3.5389 -2.9222 -2.9222 -2.9212 -2.9212 -2.4001 -2.4001 -2.3997 -2.3997 -1.6064 -1.6064 -1.6057 -1.6057 -0.5417 -0.5417 -0.5382 -0.5382 0.0354 0.0354 0.0409 0.0409 0.9019 0.9019 0.9022 0.9022 1.0771 1.0771 1.0831 1.0831 1.3087 1.3087 1.3144 1.3144 1.8293 1.8293 1.8299 1.8299 2.2983 2.2983 2.3097 2.3097 2.5416 2.5416 2.5709 2.5709 2.6898 2.6898 2.7185 2.7185 2.9270 2.9270 2.9303 2.9303 3.2515 3.2515 3.2606 3.2606 5.7269 5.7269 5.7287 5.7287 7.9772 7.9772 7.9777 7.9777 8.7358 8.7358 8.7370 8.7370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2100-0.1147 ( 6371 PWs) bands (ev): -18.9700 -18.9700 -18.8129 -18.8129 -18.2679 -18.2679 -18.2030 -18.2030 -16.1768 -16.1768 -16.0410 -16.0410 -15.7465 -15.7465 -15.7217 -15.7217 -7.8300 -7.8300 -7.5583 -7.5583 -4.6713 -4.6713 -4.6538 -4.6538 -4.1133 -4.1133 -4.0358 -4.0358 -3.5385 -3.5385 -3.3714 -3.3714 -3.0202 -3.0202 -2.9332 -2.9332 -2.3865 -2.3865 -2.3342 -2.3342 -1.6876 -1.6876 -1.1186 -1.1186 -0.5193 -0.5193 -0.2234 -0.2234 0.1652 0.1652 0.3474 0.3474 0.5596 0.5596 0.8046 0.8046 0.8982 0.8982 1.1881 1.1881 1.2568 1.2568 1.2800 1.2800 1.4007 1.4007 1.6555 1.6555 2.3477 2.3477 2.3607 2.3607 2.5677 2.5677 2.6057 2.6057 2.7107 2.7107 2.7608 2.7608 2.9379 2.9379 3.1267 3.1267 3.1975 3.1975 3.4170 3.4170 5.5761 5.5761 5.8637 5.8637 7.0249 7.0249 8.2744 8.2744 8.5876 8.5876 8.9624 8.9624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6377 0.6377 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2100 0.1107 ( 6366 PWs) bands (ev): -18.9644 -18.9644 -18.8200 -18.8200 -18.2638 -18.2638 -18.2084 -18.2084 -16.1764 -16.1764 -16.0409 -16.0409 -15.7486 -15.7486 -15.7134 -15.7134 -7.7640 -7.7640 -7.6419 -7.6419 -4.7721 -4.7721 -4.6389 -4.6389 -4.1107 -4.1107 -3.9779 -3.9779 -3.5471 -3.5471 -3.3192 -3.3192 -3.0166 -3.0166 -2.7469 -2.7469 -2.6891 -2.6891 -2.2412 -2.2412 -1.7083 -1.7083 -1.2181 -1.2181 -0.5021 -0.5021 -0.1804 -0.1804 0.3645 0.3645 0.5050 0.5050 0.5951 0.5951 0.7827 0.7827 0.9435 0.9435 1.0677 1.0677 1.1592 1.1592 1.3098 1.3098 1.3512 1.3512 1.5114 1.5114 2.3469 2.3469 2.3997 2.3997 2.5658 2.5658 2.6196 2.6196 2.7014 2.7014 2.7588 2.7588 2.9419 2.9419 3.1540 3.1540 3.2613 3.2613 3.4499 3.4499 5.6410 5.6410 5.7874 5.7874 6.9524 6.9524 8.0890 8.0890 8.6891 8.6891 8.8457 8.8457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1914 0.1914 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2100-0.5656 ( 6365 PWs) bands (ev): -18.9130 -18.9130 -18.8653 -18.8653 -18.2480 -18.2480 -18.2332 -18.2332 -16.1407 -16.1407 -16.0840 -16.0840 -15.7651 -15.7651 -15.6923 -15.6923 -7.7432 -7.7432 -7.6413 -7.6413 -4.7669 -4.7669 -4.5519 -4.5519 -4.0163 -4.0163 -3.8679 -3.8679 -3.7107 -3.7107 -3.3841 -3.3841 -3.0863 -3.0863 -2.7281 -2.7281 -2.5716 -2.5716 -2.2287 -2.2287 -1.6132 -1.6132 -1.4891 -1.4891 -0.5594 -0.5594 -0.3164 -0.3164 0.0736 0.0736 0.2278 0.2278 0.7034 0.7034 0.8406 0.8406 0.9995 0.9995 1.1337 1.1337 1.2253 1.2253 1.4149 1.4149 1.5793 1.5793 1.7797 1.7797 2.2985 2.2985 2.3685 2.3685 2.5485 2.5485 2.6002 2.6002 2.6928 2.6928 2.7290 2.7290 2.9761 2.9761 3.0247 3.0247 3.1336 3.1336 3.3696 3.3696 5.6648 5.6648 5.7862 5.7862 7.6031 7.6031 8.1403 8.1403 8.6219 8.6219 8.8448 8.8448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.5145 0.5145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2100-0.3402 ( 6370 PWs) bands (ev): -18.9276 -18.9276 -18.8490 -18.8490 -18.2589 -18.2589 -18.2211 -18.2211 -16.1398 -16.1398 -16.0856 -16.0856 -15.7658 -15.7658 -15.6976 -15.6976 -7.8157 -7.8157 -7.5510 -7.5510 -4.6940 -4.6940 -4.5323 -4.5323 -4.0366 -4.0366 -3.9765 -3.9765 -3.6340 -3.6340 -3.3306 -3.3306 -3.2774 -3.2774 -2.6928 -2.6928 -2.4869 -2.4869 -2.2413 -2.2413 -1.6702 -1.6702 -1.3212 -1.3212 -0.6014 -0.6014 -0.3735 -0.3735 -0.0946 -0.0946 0.1842 0.1842 0.6693 0.6693 0.8833 0.8833 1.0371 1.0371 1.1416 1.1416 1.1656 1.1656 1.4556 1.4556 1.7001 1.7001 1.9159 1.9159 2.2753 2.2753 2.3292 2.3292 2.5429 2.5429 2.5730 2.5730 2.6841 2.6841 2.7486 2.7486 2.8911 2.8911 2.9472 2.9472 3.1319 3.1319 3.3783 3.3783 5.5829 5.5829 5.8795 5.8795 7.7001 7.7001 8.3304 8.3304 8.5263 8.5263 8.9811 8.9811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5446 0.5446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4199-0.2294 ( 6368 PWs) bands (ev): -18.9328 -18.9328 -18.8304 -18.8304 -18.2653 -18.2653 -18.2162 -18.2162 -16.1513 -16.1513 -16.0859 -16.0859 -15.7897 -15.7897 -15.6815 -15.6815 -7.8852 -7.8852 -7.5003 -7.5003 -4.7626 -4.7626 -4.5068 -4.5068 -4.0616 -4.0616 -3.9968 -3.9968 -3.6342 -3.6342 -3.5053 -3.5053 -3.0405 -3.0405 -2.9349 -2.9349 -2.3218 -2.3218 -2.1295 -2.1295 -1.5922 -1.5922 -1.1261 -1.1261 -0.5561 -0.5561 -0.2486 -0.2486 -0.1201 -0.1201 0.1416 0.1416 0.6499 0.6499 0.9071 0.9071 0.9590 0.9590 1.0163 1.0163 1.1918 1.1918 1.3599 1.3599 1.6167 1.6167 1.8894 1.8894 2.2701 2.2701 2.3456 2.3456 2.5430 2.5430 2.5733 2.5733 2.6688 2.6688 2.7901 2.7901 2.9395 2.9395 2.9636 2.9636 3.1312 3.1312 3.3565 3.3565 5.5392 5.5392 5.9369 5.9369 7.7511 7.7511 8.4014 8.4014 8.4279 8.4279 9.0888 9.0888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5575 0.5575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4199-0.0040 ( 6367 PWs) bands (ev): -18.9308 -18.9308 -18.8377 -18.8377 -18.2606 -18.2606 -18.2202 -18.2202 -16.1480 -16.1480 -16.0758 -16.0758 -15.7590 -15.7590 -15.7142 -15.7142 -7.8219 -7.8219 -7.5934 -7.5934 -4.7677 -4.7677 -4.6355 -4.6355 -4.1224 -4.1224 -4.0903 -4.0903 -3.4982 -3.4982 -3.3079 -3.3079 -3.1291 -3.1291 -2.6774 -2.6774 -2.5263 -2.5263 -2.2054 -2.2054 -1.6065 -1.6065 -1.2171 -1.2171 -0.4832 -0.4832 -0.2291 -0.2291 0.2166 0.2166 0.4773 0.4773 0.6394 0.6394 0.8562 0.8562 0.9684 0.9684 1.0793 1.0793 1.1207 1.1207 1.1722 1.1722 1.3798 1.3798 1.5773 1.5773 2.3541 2.3541 2.3761 2.3761 2.5758 2.5758 2.6011 2.6011 2.6971 2.6971 2.7559 2.7559 2.9930 2.9930 3.1083 3.1083 3.2417 3.2417 3.4121 3.4121 5.6085 5.6085 5.8432 5.8432 7.3434 7.3434 8.0095 8.0095 8.5798 8.5798 8.9128 8.9128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8714 0.8714 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4199-0.6803 ( 6366 PWs) bands (ev): -18.8990 -18.8990 -18.8694 -18.8694 -18.2461 -18.2461 -18.2379 -18.2379 -16.1298 -16.1298 -16.0934 -16.0934 -15.7577 -15.7577 -15.7113 -15.7113 -7.7433 -7.7433 -7.6802 -7.6802 -4.7864 -4.7864 -4.6577 -4.6577 -4.1335 -4.1335 -4.0453 -4.0453 -3.4534 -3.4534 -3.3583 -3.3583 -2.9857 -2.9857 -2.7647 -2.7647 -2.5049 -2.5049 -2.2628 -2.2628 -1.5134 -1.5134 -1.4156 -1.4156 -0.4495 -0.4495 -0.2802 -0.2802 0.3440 0.3440 0.4932 0.4932 0.7350 0.7350 0.8510 0.8510 0.9234 0.9234 1.0471 1.0471 1.1296 1.1296 1.1910 1.1910 1.3848 1.3848 1.5097 1.5097 2.3599 2.3599 2.3874 2.3874 2.5768 2.5768 2.6077 2.6077 2.7018 2.7018 2.7275 2.7275 3.0003 3.0003 3.0765 3.0765 3.3224 3.3224 3.3969 3.3969 5.6864 5.6864 5.7613 5.7613 7.4848 7.4848 7.8067 7.8067 8.6708 8.6708 8.7899 8.7899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9860 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4199-0.4549 ( 6375 PWs) bands (ev): -18.9074 -18.9074 -18.8557 -18.8557 -18.2573 -18.2573 -18.2274 -18.2274 -16.1289 -16.1289 -16.1077 -16.1077 -15.7878 -15.7878 -15.6792 -15.6792 -7.8549 -7.8549 -7.5387 -7.5387 -4.7972 -4.7972 -4.5230 -4.5230 -4.0242 -4.0242 -3.9839 -3.9839 -3.5831 -3.5831 -3.4630 -3.4630 -3.2186 -3.2186 -2.7333 -2.7333 -2.4308 -2.4308 -2.1200 -2.1200 -1.5602 -1.5602 -1.2808 -1.2808 -0.5249 -0.5249 -0.3041 -0.3041 -0.0670 -0.0670 0.2589 0.2589 0.6320 0.6320 0.8856 0.8856 0.9491 0.9491 1.1010 1.1010 1.1804 1.1804 1.3581 1.3581 1.5943 1.5943 1.8328 1.8328 2.2836 2.2836 2.3560 2.3560 2.5370 2.5370 2.5757 2.5757 2.6731 2.6731 2.7721 2.7721 2.9391 2.9391 3.0050 3.0050 3.1899 3.1899 3.3123 3.3123 5.5703 5.5703 5.9064 5.9064 7.9386 7.9386 8.1296 8.1296 8.4633 8.4633 9.0162 9.0162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0166 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 6354 PWs) bands (ev): -18.8947 -18.8947 -18.8947 -18.8947 -18.2352 -18.2352 -18.2352 -18.2352 -16.1089 -16.1089 -16.1087 -16.1087 -15.7312 -15.7312 -15.7311 -15.7311 -7.6770 -7.6770 -7.6769 -7.6769 -4.7437 -4.7437 -4.7437 -4.7437 -3.9536 -3.9536 -3.9535 -3.9535 -3.4297 -3.4297 -3.4296 -3.4296 -3.1191 -3.1191 -3.1191 -3.1191 -2.4128 -2.4128 -2.4127 -2.4127 -1.3127 -1.3127 -1.3126 -1.3126 -0.5384 -0.5384 -0.5384 -0.5384 0.3019 0.3019 0.3019 0.3019 0.7794 0.7794 0.7794 0.7794 1.1381 1.1381 1.1381 1.1381 1.3419 1.3419 1.3419 1.3419 1.5204 1.5204 1.5204 1.5204 2.3641 2.3641 2.3642 2.3642 2.5923 2.5923 2.5923 2.5923 2.7512 2.7512 2.7512 2.7512 3.0073 3.0073 3.0073 3.0073 3.2900 3.2900 3.2900 3.2900 5.7146 5.7146 5.7146 5.7146 7.3071 7.3071 7.3071 7.3071 8.8134 8.8134 8.8134 8.8134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2254 ( 6362 PWs) bands (ev): -18.8878 -18.8878 -18.8877 -18.8877 -18.2437 -18.2437 -18.2436 -18.2436 -16.1086 -16.1086 -16.1085 -16.1085 -15.7324 -15.7324 -15.7323 -15.7323 -7.6625 -7.6625 -7.6624 -7.6624 -4.7020 -4.7020 -4.7019 -4.7019 -3.9402 -3.9402 -3.9390 -3.9390 -3.5642 -3.5642 -3.5616 -3.5616 -2.9582 -2.9582 -2.9541 -2.9541 -2.4520 -2.4520 -2.4498 -2.4498 -1.4145 -1.4145 -1.4136 -1.4136 -0.5804 -0.5804 -0.5765 -0.5765 0.2717 0.2717 0.2810 0.2810 0.6387 0.6387 0.6411 0.6411 1.2438 1.2438 1.2460 1.2460 1.3901 1.3901 1.3923 1.3923 1.7028 1.7028 1.7037 1.7037 2.3288 2.3288 2.3474 2.3474 2.5623 2.5623 2.5841 2.5841 2.7152 2.7152 2.7260 2.7260 2.9841 2.9841 2.9941 2.9941 3.1671 3.1671 3.1839 3.1839 5.6901 5.6901 5.6920 5.6920 7.6527 7.6527 7.6544 7.6544 8.7911 8.7911 8.7926 8.7926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0829 0.0829 0.0255 0.0255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.4509 ( 6384 PWs) bands (ev): -18.8807 -18.8807 -18.8805 -18.8805 -18.2523 -18.2523 -18.2523 -18.2523 -16.1084 -16.1084 -16.1083 -16.1083 -15.7336 -15.7336 -15.7334 -15.7334 -7.6479 -7.6479 -7.6478 -7.6478 -4.6595 -4.6595 -4.6593 -4.6593 -3.9152 -3.9152 -3.9136 -3.9136 -3.6738 -3.6738 -3.6716 -3.6716 -2.7446 -2.7446 -2.7406 -2.7406 -2.5813 -2.5813 -2.5772 -2.5772 -1.4953 -1.4953 -1.4938 -1.4938 -0.6537 -0.6537 -0.6500 -0.6500 0.1725 0.1725 0.1797 0.1797 0.7091 0.7091 0.7109 0.7109 1.2311 1.2311 1.2323 1.2323 1.4732 1.4732 1.4772 1.4772 1.9114 1.9114 1.9125 1.9125 2.2771 2.2771 2.3028 2.3028 2.5150 2.5150 2.5541 2.5541 2.6694 2.6694 2.7065 2.7065 2.8771 2.8771 2.8844 2.8844 3.1313 3.1313 3.1460 3.1460 5.6718 5.6718 5.6743 5.6743 8.0715 8.0715 8.0734 8.0734 8.7566 8.7566 8.7581 8.7581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5565 0.5565 0.2989 0.2989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2100-0.1147 ( 6374 PWs) bands (ev): -18.8877 -18.8877 -18.8876 -18.8876 -18.2395 -18.2395 -18.2395 -18.2395 -16.1056 -16.1056 -16.1055 -16.1055 -15.7418 -15.7418 -15.7416 -15.7416 -7.6870 -7.6870 -7.6868 -7.6868 -4.6703 -4.6703 -4.6691 -4.6691 -4.0318 -4.0318 -4.0304 -4.0304 -3.3611 -3.3611 -3.3608 -3.3608 -3.2111 -3.2111 -3.2083 -3.2083 -2.3206 -2.3206 -2.3184 -2.3184 -1.2932 -1.2932 -1.2928 -1.2928 -0.4987 -0.4987 -0.4980 -0.4980 0.2089 0.2089 0.2169 0.2169 0.7316 0.7316 0.7369 0.7369 1.1264 1.1264 1.1299 1.1299 1.2836 1.2836 1.2855 1.2855 1.5543 1.5543 1.5589 1.5589 2.3477 2.3477 2.3541 2.3541 2.5863 2.5863 2.5920 2.5920 2.7253 2.7253 2.7327 2.7327 3.0502 3.0502 3.0657 3.0657 3.2549 3.2549 3.2580 3.2580 5.6923 5.6923 5.6928 5.6928 7.6110 7.6110 7.6130 7.6130 8.8207 8.8207 8.8220 8.8220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9936 0.9936 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2100 0.1107 ( 6346 PWs) bands (ev): -18.8874 -18.8874 -18.8874 -18.8874 -18.2409 -18.2409 -18.2408 -18.2408 -16.1082 -16.1082 -16.1081 -16.1081 -15.7361 -15.7361 -15.7360 -15.7360 -7.6848 -7.6848 -7.6847 -7.6847 -4.7586 -4.7586 -4.7574 -4.7574 -4.0077 -4.0077 -4.0069 -4.0069 -3.4616 -3.4616 -3.4572 -3.4572 -2.9169 -2.9169 -2.9145 -2.9145 -2.4639 -2.4639 -2.4632 -2.4632 -1.3684 -1.3684 -1.3680 -1.3680 -0.4341 -0.4341 -0.4297 -0.4297 0.3952 0.3952 0.3984 0.3984 0.7240 0.7240 0.7243 0.7243 1.0590 1.0590 1.0647 1.0647 1.3212 1.3212 1.3232 1.3232 1.4161 1.4161 1.4234 1.4234 2.3584 2.3584 2.3709 2.3709 2.5770 2.5770 2.6090 2.6090 2.7044 2.7044 2.7217 2.7217 3.0188 3.0188 3.0380 3.0380 3.3580 3.3580 3.3697 3.3697 5.6727 5.6727 5.6742 5.6742 7.4860 7.4860 7.4861 7.4861 8.8197 8.8197 8.8198 8.8198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2100-0.5656 ( 6364 PWs) bands (ev): -18.8798 -18.8798 -18.8797 -18.8797 -18.2495 -18.2495 -18.2495 -18.2495 -16.1132 -16.1132 -16.1131 -16.1131 -15.7331 -15.7331 -15.7330 -15.7330 -7.6689 -7.6689 -7.6688 -7.6688 -4.7284 -4.7284 -4.7276 -4.7276 -3.8962 -3.8962 -3.8958 -3.8958 -3.6200 -3.6200 -3.6164 -3.6164 -2.8463 -2.8463 -2.8433 -2.8433 -2.4605 -2.4605 -2.4582 -2.4582 -1.4620 -1.4620 -1.4610 -1.4610 -0.5061 -0.5061 -0.5013 -0.5013 0.2579 0.2579 0.2628 0.2628 0.6837 0.6837 0.6878 0.6878 1.1510 1.1510 1.1536 1.1536 1.3426 1.3426 1.3441 1.3441 1.6748 1.6748 1.6788 1.6788 2.3262 2.3262 2.3433 2.3433 2.5438 2.5438 2.5718 2.5718 2.6821 2.6821 2.7091 2.7091 2.9781 2.9781 2.9781 2.9781 3.2491 3.2491 3.2610 3.2610 5.6530 5.6530 5.6551 5.6551 7.9234 7.9234 7.9244 7.9244 8.7906 8.7906 8.7916 8.7916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2100-0.3402 ( 6380 PWs) bands (ev): -18.8800 -18.8800 -18.8799 -18.8799 -18.2481 -18.2481 -18.2481 -18.2481 -16.1107 -16.1107 -16.1106 -16.1106 -15.7387 -15.7387 -15.7385 -15.7385 -7.6712 -7.6712 -7.6711 -7.6711 -4.6357 -4.6357 -4.6353 -4.6353 -3.9194 -3.9194 -3.9175 -3.9175 -3.6107 -3.6107 -3.6089 -3.6089 -3.0540 -3.0540 -3.0497 -3.0497 -2.3201 -2.3201 -2.3170 -2.3170 -1.3914 -1.3914 -1.3902 -1.3902 -0.5755 -0.5755 -0.5721 -0.5721 0.0935 0.0935 0.1004 0.1004 0.7616 0.7616 0.7625 0.7625 1.1590 1.1590 1.1619 1.1619 1.3123 1.3123 1.3175 1.3175 1.8221 1.8221 1.8225 1.8225 2.2948 2.2948 2.3139 2.3139 2.5381 2.5381 2.5678 2.5678 2.7003 2.7003 2.7261 2.7261 2.9253 2.9253 2.9307 2.9307 3.2026 3.2026 3.2128 3.2128 5.6745 5.6745 5.6764 5.6764 8.0736 8.0736 8.0758 8.0758 8.7990 8.7990 8.8004 8.8004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0066 0.0066 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4199-0.2294 ( 6398 PWs) bands (ev): -18.8772 -18.8772 -18.8772 -18.8772 -18.2438 -18.2438 -18.2438 -18.2438 -16.1149 -16.1149 -16.1148 -16.1148 -15.7454 -15.7454 -15.7453 -15.7453 -7.7041 -7.7041 -7.7040 -7.7040 -4.6354 -4.6354 -4.6346 -4.6346 -3.8913 -3.8913 -3.8895 -3.8895 -3.4859 -3.4859 -3.4850 -3.4850 -3.3116 -3.3116 -3.3094 -3.3094 -2.1486 -2.1486 -2.1474 -2.1474 -1.2623 -1.2623 -1.2621 -1.2621 -0.3896 -0.3896 -0.3885 -0.3885 -0.0244 -0.0244 -0.0199 -0.0199 0.8415 0.8415 0.8418 0.8418 0.9217 0.9217 0.9229 0.9229 1.2000 1.2000 1.2001 1.2001 1.6933 1.6933 1.6961 1.6961 2.3142 2.3142 2.3227 2.3227 2.5567 2.5567 2.5724 2.5724 2.7287 2.7287 2.7340 2.7340 2.9628 2.9628 2.9658 2.9658 3.3307 3.3307 3.3348 3.3348 5.6733 5.6733 5.6738 5.6738 8.1397 8.1397 8.1413 8.1413 8.8338 8.8338 8.8346 8.8346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4199-0.0040 ( 6372 PWs) bands (ev): -18.8790 -18.8790 -18.8790 -18.8790 -18.2446 -18.2446 -18.2445 -18.2445 -16.1051 -16.1051 -16.1050 -16.1050 -15.7492 -15.7492 -15.7491 -15.7491 -7.7061 -7.7061 -7.7059 -7.7059 -4.7171 -4.7171 -4.7152 -4.7152 -4.0680 -4.0680 -4.0667 -4.0667 -3.4232 -3.4232 -3.4183 -3.4183 -2.9983 -2.9983 -2.9977 -2.9977 -2.3143 -2.3143 -2.3134 -2.3134 -1.3243 -1.3243 -1.3238 -1.3238 -0.2864 -0.2864 -0.2825 -0.2825 0.2994 0.2994 0.3030 0.3030 0.7704 0.7704 0.7747 0.7747 0.8449 0.8449 0.8486 0.8486 1.2452 1.2452 1.2471 1.2471 1.4006 1.4006 1.4076 1.4076 2.3454 2.3454 2.3508 2.3508 2.5877 2.5877 2.5903 2.5903 2.7145 2.7145 2.7176 2.7176 3.0604 3.0604 3.0721 3.0721 3.4098 3.4098 3.4152 3.4152 5.6420 5.6420 5.6431 5.6431 7.7840 7.7840 7.7851 7.7851 8.8382 8.8382 8.8390 8.8390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9957 0.9898 0.9898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4199-0.6803 ( 6376 PWs) bands (ev): -18.8769 -18.8769 -18.8769 -18.8769 -18.2479 -18.2479 -18.2479 -18.2479 -16.1065 -16.1065 -16.1064 -16.1064 -15.7457 -15.7457 -15.7456 -15.7456 -7.7007 -7.7007 -7.7005 -7.7005 -4.7683 -4.7683 -4.7665 -4.7665 -4.0573 -4.0573 -4.0562 -4.0562 -3.4660 -3.4660 -3.4611 -3.4611 -2.7490 -2.7490 -2.7486 -2.7486 -2.4841 -2.4841 -2.4835 -2.4835 -1.3886 -1.3886 -1.3878 -1.3878 -0.2628 -0.2628 -0.2569 -0.2569 0.4750 0.4750 0.4760 0.4760 0.6862 0.6862 0.6912 0.6912 0.8293 0.8293 0.8381 0.8381 1.2711 1.2711 1.2721 1.2721 1.3443 1.3443 1.3548 1.3548 2.3489 2.3489 2.3512 2.3512 2.5781 2.5781 2.5857 2.5857 2.6966 2.6966 2.7108 2.7108 3.0605 3.0605 3.0714 3.0714 3.4399 3.4399 3.4482 3.4482 5.6164 5.6164 5.6183 5.6183 7.7800 7.7800 7.7802 7.7802 8.8420 8.8420 8.8421 8.8421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.9903 0.9903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4199-0.4549 ( 6376 PWs) bands (ev): -18.8752 -18.8752 -18.8751 -18.8751 -18.2472 -18.2472 -18.2472 -18.2472 -16.1162 -16.1162 -16.1161 -16.1161 -15.7420 -15.7420 -15.7419 -15.7419 -7.6987 -7.6987 -7.6986 -7.6986 -4.6912 -4.6912 -4.6902 -4.6902 -3.8854 -3.8854 -3.8847 -3.8847 -3.5503 -3.5503 -3.5456 -3.5456 -3.1414 -3.1414 -3.1392 -3.1392 -2.2044 -2.2044 -2.2033 -2.2033 -1.3423 -1.3423 -1.3416 -1.3416 -0.3631 -0.3631 -0.3586 -0.3586 0.0760 0.0760 0.0781 0.0781 0.8103 0.8103 0.8156 0.8156 0.9165 0.9165 0.9182 0.9182 1.2331 1.2331 1.2354 1.2354 1.6333 1.6333 1.6370 1.6370 2.3270 2.3270 2.3285 2.3285 2.5563 2.5563 2.5592 2.5592 2.7114 2.7114 2.7287 2.7287 2.9818 2.9818 2.9918 2.9918 3.3454 3.3454 3.3474 3.3474 5.6503 5.6503 5.6515 5.6515 8.1352 8.1352 8.1354 8.1354 8.8256 8.8256 8.8258 8.8258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2254 ( 6380 PWs) bands (ev): -18.9624 -18.9624 -18.8271 -18.8271 -18.2631 -18.2631 -18.2090 -18.2090 -16.1701 -16.1701 -16.0459 -16.0459 -15.7386 -15.7386 -15.7194 -15.7194 -7.7589 -7.7589 -7.6164 -7.6164 -4.7180 -4.7180 -4.5761 -4.5761 -4.0627 -4.0627 -3.9217 -3.9217 -3.5597 -3.5597 -3.4576 -3.4576 -3.0866 -3.0866 -2.7089 -2.7089 -2.6647 -2.6647 -2.2628 -2.2628 -1.7416 -1.7416 -1.2987 -1.2987 -0.4646 -0.4646 -0.4243 -0.4243 0.1372 0.1372 0.2961 0.2961 0.6497 0.6497 0.8717 0.8717 1.0394 1.0394 1.1156 1.1156 1.2041 1.2041 1.3777 1.3777 1.5557 1.5557 1.6573 1.6573 2.3206 2.3206 2.3691 2.3691 2.5529 2.5529 2.6005 2.6005 2.6942 2.6942 2.7366 2.7366 2.9731 2.9731 3.0910 3.0910 3.2512 3.2512 3.3200 3.3200 5.6382 5.6382 5.7964 5.7964 7.1470 7.1470 8.2705 8.2705 8.6763 8.6763 8.8492 8.8492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9603 0.9603 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2100 0.1147 ( 6371 PWs) bands (ev): -18.9700 -18.9700 -18.8129 -18.8129 -18.2679 -18.2679 -18.2030 -18.2030 -16.1768 -16.1768 -16.0410 -16.0410 -15.7465 -15.7465 -15.7217 -15.7217 -7.8300 -7.8300 -7.5583 -7.5583 -4.6713 -4.6713 -4.6538 -4.6538 -4.1133 -4.1133 -4.0358 -4.0358 -3.5385 -3.5385 -3.3714 -3.3714 -3.0202 -3.0202 -2.9332 -2.9332 -2.3865 -2.3865 -2.3342 -2.3342 -1.6876 -1.6876 -1.1186 -1.1186 -0.5194 -0.5194 -0.2234 -0.2234 0.1652 0.1652 0.3473 0.3473 0.5597 0.5597 0.8047 0.8047 0.8982 0.8982 1.1880 1.1880 1.2568 1.2568 1.2800 1.2800 1.4007 1.4007 1.6555 1.6555 2.3477 2.3477 2.3607 2.3607 2.5677 2.5677 2.6057 2.6057 2.7107 2.7107 2.7608 2.7608 2.9379 2.9379 3.1267 3.1267 3.1975 3.1975 3.4171 3.4171 5.5761 5.5761 5.8637 5.8637 7.0249 7.0249 8.2744 8.2744 8.5876 8.5876 8.9624 8.9624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6377 0.6377 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2100-0.1107 ( 6366 PWs) bands (ev): -18.9644 -18.9644 -18.8200 -18.8200 -18.2638 -18.2638 -18.2084 -18.2084 -16.1764 -16.1764 -16.0409 -16.0409 -15.7485 -15.7485 -15.7134 -15.7134 -7.7640 -7.7640 -7.6419 -7.6419 -4.7721 -4.7721 -4.6389 -4.6389 -4.1108 -4.1108 -3.9779 -3.9779 -3.5470 -3.5470 -3.3193 -3.3193 -3.0166 -3.0166 -2.7469 -2.7469 -2.6890 -2.6890 -2.2412 -2.2412 -1.7083 -1.7083 -1.2181 -1.2181 -0.5022 -0.5022 -0.1804 -0.1804 0.3644 0.3644 0.5051 0.5051 0.5951 0.5951 0.7828 0.7828 0.9435 0.9435 1.0677 1.0677 1.1592 1.1592 1.3098 1.3098 1.3512 1.3512 1.5114 1.5114 2.3469 2.3469 2.3997 2.3997 2.5658 2.5658 2.6196 2.6196 2.7014 2.7014 2.7588 2.7588 2.9419 2.9419 3.1540 3.1540 3.2613 3.2613 3.4499 3.4499 5.6410 5.6410 5.7874 5.7874 6.9524 6.9524 8.0890 8.0890 8.6891 8.6891 8.8457 8.8457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1914 0.1914 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2100 0.5656 ( 6365 PWs) bands (ev): -18.9130 -18.9130 -18.8653 -18.8653 -18.2480 -18.2480 -18.2332 -18.2332 -16.1407 -16.1407 -16.0841 -16.0841 -15.7651 -15.7651 -15.6923 -15.6923 -7.7432 -7.7432 -7.6413 -7.6413 -4.7669 -4.7669 -4.5518 -4.5518 -4.0163 -4.0163 -3.8679 -3.8679 -3.7107 -3.7107 -3.3840 -3.3840 -3.0862 -3.0862 -2.7282 -2.7282 -2.5717 -2.5717 -2.2287 -2.2287 -1.6132 -1.6132 -1.4891 -1.4891 -0.5595 -0.5595 -0.3163 -0.3163 0.0736 0.0736 0.2278 0.2278 0.7034 0.7034 0.8407 0.8407 0.9995 0.9995 1.1337 1.1337 1.2252 1.2252 1.4149 1.4149 1.5793 1.5793 1.7797 1.7797 2.2985 2.2985 2.3685 2.3685 2.5485 2.5485 2.6002 2.6002 2.6928 2.6928 2.7291 2.7291 2.9761 2.9761 3.0246 3.0246 3.1336 3.1336 3.3696 3.3696 5.6648 5.6648 5.7862 5.7862 7.6031 7.6031 8.1403 8.1403 8.6218 8.6218 8.8448 8.8448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.5145 0.5145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2100 0.3402 ( 6370 PWs) bands (ev): -18.9276 -18.9276 -18.8490 -18.8490 -18.2589 -18.2589 -18.2211 -18.2211 -16.1398 -16.1398 -16.0855 -16.0855 -15.7658 -15.7658 -15.6976 -15.6976 -7.8157 -7.8157 -7.5510 -7.5510 -4.6940 -4.6940 -4.5323 -4.5323 -4.0366 -4.0366 -3.9765 -3.9765 -3.6341 -3.6341 -3.3306 -3.3306 -3.2773 -3.2773 -2.6929 -2.6929 -2.4870 -2.4870 -2.2413 -2.2413 -1.6702 -1.6702 -1.3212 -1.3212 -0.6014 -0.6014 -0.3734 -0.3734 -0.0946 -0.0946 0.1842 0.1842 0.6694 0.6694 0.8833 0.8833 1.0370 1.0370 1.1416 1.1416 1.1657 1.1657 1.4556 1.4556 1.7001 1.7001 1.9159 1.9159 2.2753 2.2753 2.3292 2.3292 2.5429 2.5429 2.5730 2.5730 2.6841 2.6841 2.7486 2.7486 2.8911 2.8911 2.9472 2.9472 3.1319 3.1319 3.3783 3.3783 5.5829 5.5829 5.8795 5.8795 7.7002 7.7002 8.3304 8.3304 8.5263 8.5263 8.9811 8.9811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5445 0.5445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4199 0.2294 ( 6368 PWs) bands (ev): -18.9328 -18.9328 -18.8304 -18.8304 -18.2653 -18.2653 -18.2162 -18.2162 -16.1513 -16.1513 -16.0859 -16.0859 -15.7897 -15.7897 -15.6815 -15.6815 -7.8852 -7.8852 -7.5003 -7.5003 -4.7626 -4.7626 -4.5068 -4.5068 -4.0616 -4.0616 -3.9968 -3.9968 -3.6342 -3.6342 -3.5053 -3.5053 -3.0405 -3.0405 -2.9349 -2.9349 -2.3218 -2.3218 -2.1296 -2.1296 -1.5922 -1.5922 -1.1261 -1.1261 -0.5562 -0.5562 -0.2486 -0.2486 -0.1201 -0.1201 0.1416 0.1416 0.6499 0.6499 0.9071 0.9071 0.9590 0.9590 1.0163 1.0163 1.1918 1.1918 1.3599 1.3599 1.6167 1.6167 1.8894 1.8894 2.2701 2.2701 2.3456 2.3456 2.5429 2.5429 2.5733 2.5733 2.6688 2.6688 2.7901 2.7901 2.9395 2.9395 2.9636 2.9636 3.1312 3.1312 3.3565 3.3565 5.5392 5.5392 5.9369 5.9369 7.7511 7.7511 8.4014 8.4014 8.4279 8.4279 9.0889 9.0889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5575 0.5575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4199 0.0040 ( 6367 PWs) bands (ev): -18.9308 -18.9308 -18.8377 -18.8377 -18.2606 -18.2606 -18.2202 -18.2202 -16.1480 -16.1480 -16.0758 -16.0758 -15.7590 -15.7590 -15.7142 -15.7142 -7.8219 -7.8219 -7.5934 -7.5934 -4.7677 -4.7677 -4.6355 -4.6355 -4.1224 -4.1224 -4.0903 -4.0903 -3.4982 -3.4982 -3.3080 -3.3080 -3.1291 -3.1291 -2.6773 -2.6773 -2.5262 -2.5262 -2.2055 -2.2055 -1.6065 -1.6065 -1.2171 -1.2171 -0.4832 -0.4832 -0.2290 -0.2290 0.2166 0.2166 0.4774 0.4774 0.6394 0.6394 0.8562 0.8562 0.9684 0.9684 1.0793 1.0793 1.1207 1.1207 1.1722 1.1722 1.3798 1.3798 1.5773 1.5773 2.3541 2.3541 2.3761 2.3761 2.5758 2.5758 2.6011 2.6011 2.6971 2.6971 2.7559 2.7559 2.9930 2.9930 3.1083 3.1083 3.2417 3.2417 3.4121 3.4121 5.6085 5.6085 5.8433 5.8433 7.3434 7.3434 8.0095 8.0095 8.5798 8.5798 8.9128 8.9128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8714 0.8714 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4199 0.6803 ( 6366 PWs) bands (ev): -18.8990 -18.8990 -18.8694 -18.8694 -18.2461 -18.2461 -18.2379 -18.2379 -16.1298 -16.1298 -16.0934 -16.0934 -15.7577 -15.7577 -15.7113 -15.7113 -7.7433 -7.7433 -7.6802 -7.6802 -4.7865 -4.7865 -4.6576 -4.6576 -4.1335 -4.1335 -4.0453 -4.0453 -3.4534 -3.4534 -3.3583 -3.3583 -2.9857 -2.9857 -2.7647 -2.7647 -2.5049 -2.5049 -2.2628 -2.2628 -1.5134 -1.5134 -1.4156 -1.4156 -0.4496 -0.4496 -0.2802 -0.2802 0.3440 0.3440 0.4931 0.4931 0.7350 0.7350 0.8510 0.8510 0.9234 0.9234 1.0471 1.0471 1.1296 1.1296 1.1910 1.1910 1.3848 1.3848 1.5097 1.5097 2.3599 2.3599 2.3874 2.3874 2.5768 2.5768 2.6077 2.6077 2.7018 2.7018 2.7275 2.7275 3.0003 3.0003 3.0765 3.0765 3.3224 3.3224 3.3969 3.3969 5.6864 5.6864 5.7613 5.7613 7.4848 7.4848 7.8067 7.8067 8.6708 8.6708 8.7900 8.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9860 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4199 0.4549 ( 6375 PWs) bands (ev): -18.9074 -18.9074 -18.8557 -18.8557 -18.2573 -18.2573 -18.2274 -18.2274 -16.1289 -16.1289 -16.1077 -16.1077 -15.7878 -15.7878 -15.6792 -15.6792 -7.8549 -7.8549 -7.5387 -7.5387 -4.7972 -4.7972 -4.5230 -4.5230 -4.0242 -4.0242 -3.9839 -3.9839 -3.5831 -3.5831 -3.4630 -3.4630 -3.2186 -3.2186 -2.7333 -2.7333 -2.4308 -2.4308 -2.1200 -2.1200 -1.5602 -1.5602 -1.2808 -1.2808 -0.5249 -0.5249 -0.3040 -0.3040 -0.0670 -0.0670 0.2588 0.2588 0.6321 0.6321 0.8857 0.8857 0.9491 0.9491 1.1010 1.1010 1.1804 1.1804 1.3580 1.3580 1.5943 1.5943 1.8328 1.8328 2.2836 2.2836 2.3560 2.3560 2.5370 2.5370 2.5757 2.5757 2.6731 2.6731 2.7721 2.7721 2.9391 2.9391 3.0050 3.0050 3.1899 3.1899 3.3123 3.3123 5.5703 5.5703 5.9064 5.9064 7.9386 7.9386 8.1296 8.1296 8.4633 8.4633 9.0162 9.0162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0166 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.1344 ev ! total energy = -509.53523266 Ry Harris-Foulkes estimate = -509.53523267 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -210.65013158 Ry hartree contribution = 160.88305192 Ry xc contribution = -160.13163028 Ry ewald contribution = -299.63593849 Ry smearing contrib. (-TS) = -0.00058423 Ry convergence has been achieved in 26 iterations Writing output data file NixCO2x2.save init_run : 4.98s CPU 5.36s WALL ( 1 calls) electrons : 283.90s CPU 292.48s WALL ( 1 calls) Called by init_run: wfcinit : 4.33s CPU 4.54s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 239.59s CPU 247.09s WALL ( 26 calls) sum_band : 41.73s CPU 42.16s WALL ( 26 calls) v_of_rho : 0.20s CPU 0.19s WALL ( 27 calls) v_h : 0.04s CPU 0.01s WALL ( 27 calls) v_xc : 0.16s CPU 0.18s WALL ( 27 calls) newd : 2.18s CPU 2.21s WALL ( 27 calls) mix_rho : 0.15s CPU 0.15s WALL ( 26 calls) Called by c_bands: init_us_2 : 1.00s CPU 1.00s WALL ( 2226 calls) cegterg : 230.79s CPU 233.47s WALL ( 1092 calls) Called by sum_band: sum_band:bec : 4.18s CPU 4.20s WALL ( 1092 calls) addusdens : 1.89s CPU 1.90s WALL ( 26 calls) Called by *egterg: h_psi : 151.12s CPU 153.21s WALL ( 3321 calls) s_psi : 11.17s CPU 11.09s WALL ( 3321 calls) g_psi : 0.30s CPU 0.33s WALL ( 2187 calls) cdiaghg : 42.95s CPU 43.30s WALL ( 3279 calls) cegterg:over : 9.63s CPU 9.66s WALL ( 2187 calls) cegterg:upda : 6.44s CPU 6.47s WALL ( 2187 calls) cegterg:last : 3.35s CPU 3.38s WALL ( 1092 calls) cdiaghg:chol : 2.56s CPU 2.59s WALL ( 3279 calls) cdiaghg:inve : 1.94s CPU 1.90s WALL ( 3279 calls) cdiaghg:para : 3.19s CPU 3.22s WALL ( 6558 calls) Called by h_psi: h_psi:vloc : 124.14s CPU 126.13s WALL ( 3321 calls) h_psi:vnl : 26.32s CPU 26.43s WALL ( 3321 calls) add_vuspsi : 12.78s CPU 12.78s WALL ( 3321 calls) General routines calbec : 19.22s CPU 19.41s WALL ( 4413 calls) fft : 0.37s CPU 0.39s WALL ( 821 calls) ffts : 0.04s CPU 0.05s WALL ( 212 calls) fftw : 139.62s CPU 141.61s WALL ( 1254504 calls) interpolate : 0.15s CPU 0.15s WALL ( 212 calls) Parallel routines fft_scatter : 48.88s CPU 49.61s WALL ( 1255537 calls) PWSCF : 4m54.96s CPU 5m10.55s WALL This run was terminated on: 16:25:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=